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PUBCHEM-ZINC03208334

 MMsINC code: MMs03007878
Type: Neutral
Formula: C20H20O2
SMILES:   OC(=O)C#Cc1ccc(cc1)-c1ccc(cc1)CCCCC
InChI:   InChI=1/C20H20O2/c1-2-3-4-5-16-6-11-18(12-7-16)19-13-8-17(9-14-19)10-15-20(21)22/h6-9,11-14H,2-5H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.378 g/mol  logS: -7.2437  SlogP: 4.52238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272133  Sterimol/B1: 2.44377  Sterimol/B2: 3.46887  Sterimol/B3: 3.81015
  Sterimol/B4: 4.30427  Sterimol/L: 21.8267 
 
 Surface and Volume Properties
  Accessible surface: 610.484  Positive charged surface: 335.105  Negative charged surface: 265.022  Volume: 310.25
  Hydrophobic surface: 476.751  Hydrophilic surface: 133.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03007879
PUBCHEM-ZINC03208334